MassBank Record: MSBNK-RIKEN-PR303916
ACCESSION: MSBNK-RIKEN-PR303916
RECORD_TITLE: Silychrystin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Silychrystin
CH$COMPOUND_CLASS: 2-arylbenzofuran flavonoids
CH$FORMULA: C25H22O10
CH$EXACT_MASS: 482.441
CH$SMILES: COC1=C(O)C=CC(=C1)[C@@H]1OC2=C(C=C(C=C2O)[C@H]2OC3=CC(O)=CC(O)=C3C(=O)[C@@H]2O)[C@H]1CO
CH$IUPAC: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
CH$LINK: INCHIKEY
BMLIIPOXVWESJG-LMBCONBSSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.95995
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 483.1285734
PK$SPLASH: splash10-0udr-0950000000-2777c79c7ce8305cd913
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
69.03407 19.0 19
88.0113 28.0 28
89.03619 32.0 32
91.04646 26.0 26
91.053 20.0 20
93.03402 34.0 34
93.06803 18.0 18
94.04178 46.0 46
95.03023 26.0 26
97.0272 43.0 43
107.05171 35.0 35
107.08771 20.0 20
109.02605 34.0 34
110.03682 18.0 18
116.59217 30.0 30
119.05322 19.0 19
121.03042 82.0 82
121.07005 20.0 20
122.03497 114.0 114
123.02277 38.0 38
123.03791 20.0 20
123.04655 18.0 18
131.04849 66.0 66
131.05907 21.0 21
131.09201 21.0 21
135.0444 37.0 37
137.02486 18.0 18
137.06029 529.0 528
139.03632 110.0 110
139.54858 27.0 27
140.1488 17.0 17
141.06767 21.0 21
143.05234 20.0 20
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147.04097 98.0 98
149.02211 240.0 240
149.04228 27.0 27
150.02444 18.0 18
151.04378 18.0 18
151.05786 23.0 23
151.0739 21.0 21
152.01796 20.0 20
152.05501 21.0 21
152.05992 35.0 35
152.98851 21.0 21
153.01903 1000.0 999
153.06044 106.0 106
153.07077 34.0 34
154.01714 41.0 41
154.02547 21.0 21
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155.06854 38.0 38
155.08217 29.0 29
159.04517 43.0 43
161.04962 18.0 18
161.05711 20.0 20
161.06398 29.0 29
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164.04794 18.0 18
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229.05063 37.0 37
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230.05525 27.0 27
232.05011 24.0 24
233.05472 25.0 25
235.06133 18.0 18
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235.08926 23.0 23
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239.07556 18.0 18
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243.10014 18.0 18
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250.05952 26.0 26
250.07849 25.0 25
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253.05054 22.0 22
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255.10489 18.0 18
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256.05389 27.0 27
256.22644 18.0 18
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265.06775 20.0 20
266.06662 43.0 43
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269.08209 26.0 26
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272.08334 21.0 21
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277.06735 19.0 19
277.08792 20.0 20
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283.07147 44.0 44
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290.06802 17.0 17
295.06348 18.0 18
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296.07581 17.0 17
300.0752 18.0 18
300.08914 50.0 50
301.08621 17.0 17
302.09555 17.0 17
303.05405 18.0 18
304.07397 22.0 22
313.73346 27.0 27
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329.06717 21.0 21
342.0889 21.0 21
347.09064 17.0 17
347.10849 21.0 21
360.10291 28.0 28
363.09219 17.0 17
364.09152 30.0 30
375.08612 19.0 19
376.08997 37.0 37
397.06131 19.0 19
420.11447 20.0 20
//
system version 2.2.8-SNAPSHOT